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Compound Detail

CHEMBL163514

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CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL163514
Phase Preclinical
Structure Type MOL
InChI Key MDBFZFNMPWMYJU-ZSOIEALJSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
4.69
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13FO2S
MW 300.35
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.22

Activity Summary

IC50 5 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDCK
CHEMBL614068
 IC50 4.1 4.1 80000.0 1
REF
CHEMBL614853
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDCK IC50 = 80000.0 nM 4.1 Anti-proliferative activity was evaluated by its ability to inhibit proliferatio... 11844707
REF IC50 = 100000.0 nM 4.0 Anti-proliferative activity was evaluated by its ability to inhibit proliferatio... 11844707

Literature References

PubMed DOI Target Context # Activities
11844707 10.1016/s0960-894x(01)00839-3 MDCK 2
11844707 10.1016/s0960-894x(01)00839-3 NIH3T3 1
11844707 10.1016/s0960-894x(01)00839-3 REF 1
11844707 10.1016/s0960-894x(01)00839-3 SW480 1
11844707 10.1016/s0960-894x(01)00839-3 Cyclooxygenase 1
11844707 10.1016/s0960-894x(01)00839-3 Unchecked 1

Data from ChEMBL 36 via Core Engine